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1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-nitro-phenyl]sulfonylazepane

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-nitro-phenyl]sulfonylazepane

Systemtic Name:1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-nitro-phenyl]sulfonylazepane
Openeye Name:1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-nitro-phenyl]sulfonylazepane
CAS Name:1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-3-nitrophenyl]sulfonylazepane
IUPAC Name:1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-nitrophenyl]sulfonylazepane
Traditional Name:1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-3-nitro-phenyl]sulfonylazepane
Formula: C21H24N2O6S2
MolecularWeight: 464.55506
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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]


Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]


InChI

InChI=1S/C21H24N2O6S2/c24-23(25)18-15-17(31(26,27)22-10-3-1-2-4-11-22)7-9-21(18)30-16-6-8-19-20(14-16)29-13-5-12-28-19/h6-9,14-15H,1-5,10-13H2


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